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3,3-Diphenylpropionitrile

CAT: 0127-OR1028391-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1028391-01Size:1 g
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CAS Number
2286-54-6
Synonyms
3,3-diphenylpropanenitrile
Purity
97%
Smiles
C1=CC=C(C=C1)C(CC#N)C2=CC=CC=C2

Chemical Information

3,3-Diphenylpropiononitrile
CAS Number2286-54-6
PubChem CID75295
IUPAC Name3,3-diphenylpropanenitrile
Molecular FormulaC15H13N
Molecular Weight207.27
XLogP3.3
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity219
SMILES
C1=CC=C(C=C1)C(CC#N)C2=CC=CC=C2
InChI
InChI=1S/C15H13N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2
InChIKey
INERKLNEVAZSCI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,3-Diphenylpropiononitrile
CAS: 2286-54-6
CID: 75295
Formula: C15H13N
MW: 207.27
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.27
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass207.104799419
Monoisotopic Mass207.104799419
Topological Polar Surface Area23.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity219
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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